(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide

C13H22N4O3S — CID 27026398

IUPAC(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)NCCCn2ccnc2)C1
InChIInChI=1S/C13H22N4O3S/c1-21(19,20)17-8-2-4-12(10-17)13(18)15-5-3-7-16-9-6-14-11-16/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,15,18)/t12-/m0/s1
InChIKeyPOTIUCBMJIPWDJ-LBPRGKRZSA-N
MW314.41 g/mol
LogP0.06
Rot. Bonds6

About (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 27026398) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID27026398
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)NCCCn2ccnc2)C1
InChIInChI=1S/C13H22N4O3S/c1-21(19,20)17-8-2-4-12(10-17)13(18)15-5-3-7-16-9-6-14-11-16/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,15,18)/t12-/m0/s1
InChIKeyPOTIUCBMJIPWDJ-LBPRGKRZSA-N
XLogP0.06
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
N-(3-imidazol-1-ylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 134057571
N-(4-imidazol-1-ylbutyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55980807
N-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43925980
N-[3-(4-methylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 4066550
(3S)-N-(3-methoxypropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7030670
5-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 62032860
N-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43925978
N-(3-imidazol-1-ylpropyl)-1-(1-methylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 46959580
N-(3-methylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 3261210
1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 35513155
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3446298

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide (CID 27026398) is (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCC[C@H](C(=O)NCCCn2ccnc2)C1.
What is the InChIKey of (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is POTIUCBMJIPWDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-21(19,20)17-8-2-4-12(10-17)13(18)15-5-3-7-16-9-6-14-11-16/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,15,18)/t12-/m0/s1.
What are the key properties of (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 27026398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).